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CHEMDIV-ZINC06783272

 MMsINC code: MMs01022815
Type: Neutral
Formula: C24H25N3O2S
SMILES:   s1cccc1C1N(CC(C)C)C(=O)c2c(cccc2)C1C(=O)Nc1nccc(c1)C
InChI:   InChI=1/C24H25N3O2S/c1-15(2)14-27-22(19-9-6-12-30-19)21(17-7-4-5-8-18(17)24(27)29)23(28)26-20-13-16(3)10-11-25-20/h4-13,15,21-22H,14H2,1-3H3,(H,25,26,28)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -5.31224  SlogP: 5.12242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159344  Sterimol/B1: 5.0131  Sterimol/B2: 5.03888  Sterimol/B3: 5.29191
  Sterimol/B4: 6.51894  Sterimol/L: 16.2912 
 
 Surface and Volume Properties
  Accessible surface: 671.388  Positive charged surface: 427.041  Negative charged surface: 244.347  Volume: 403.75
  Hydrophobic surface: 582.203  Hydrophilic surface: 89.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.